Materials Data on CuSN4O5 by Materials Project

Abstract

CuSO5(N2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitrogen molecules and four CuSO5 clusters. In each CuSO5 cluster, Cu2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) Cu–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.